N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide

C19H16F3NOS — CID 169162550

IUPACN-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESCSCCNC(=O)C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NOS/c1-25-12-11-23-18(24)10-8-14-7-9-16(15-5-3-2-4-6-15)17(13-14)19(20,21)22/h2-7,9,13H,11-12H2,1H3,(H,23,24)
InChIKeyXFJDDQHIYONJSD-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.20
Rot. Bonds4

About N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide

N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 169162550) has the molecular formula C19H16F3NOS and a molecular weight of 363.40 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID169162550
Molecular FormulaC19H16F3NOS
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESCSCCNC(=O)C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NOS/c1-25-12-11-23-18(24)10-8-14-7-9-16(15-5-3-2-4-6-15)17(13-14)19(20,21)22/h2-7,9,13H,11-12H2,1H3,(H,23,24)
InChIKeyXFJDDQHIYONJSD-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672306
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672232
methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate
CID 169162649
3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
CID 169162699
1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 170672249
3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide
CID 68945575
1-[4-phenyl-3-(trifluoromethyl)phenyl]ethanone
CID 118411799
(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine
CID 169162595
N-butyl-3-phenylprop-2-ynamide
CID 141247412
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68944903
(2S)-2-amino-3-[4-phenyl-3-(trifluoromethyl)phenyl]-N-propan-2-ylpropanamide
CID 126622264

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 169162550) is N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide is CSCCNC(=O)C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is XFJDDQHIYONJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NOS/c1-25-12-11-23-18(24)10-8-14-7-9-16(15-5-3-2-4-6-15)17(13-14)19(20,21)22/h2-7,9,13H,11-12H2,1H3,(H,23,24).
What are the key properties of N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 363.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 169162550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).